2BZS

Binding of anti-cancer prodrug CB1954 to the activating enzyme NQO2 revealed by the crystal structure of their complex.

2BZS の概要

• エントリーDOI: 10.2210/pdb2bzs/pdb
• 関連するPDBエントリー: 1QR2 1SG0 1ZX1 2QR2
• 分子名称: NRH DEHYDROGENASE [QUINONE] 2, ZINC ION, FLAVIN-ADENINE DINUCLEOTIDE, ... (5 entities in total)
• 機能のキーワード: oxidoreductase, nqo2, cb1954, fad, flavoprotein, metal-binding, polymorphism, zinc
• 由来する生物種: HOMO SAPIENS (HUMAN)
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 55126.38

構造登録者

Abu Khader, M.M.,Heap, J.T.,De Matteis, C.,Kellam, B.,Doughty, S.W.,Minton, N.,Paoli, M. (登録日: 2005-08-22, 公開日: 2005-09-23, 最終更新日: 2023-12-13)

主引用文献

Abu Khader, M.M.,Heap, J.T.,De Matteis, C.,Kellam, B.,Doughty, S.W.,Minton, N.,Paoli, M.
Binding of the Anticancer Prodrug Cb1954 to the Activating Enzyme Nqo2 Revealed by the Crystal Structure of Their Complex.
J.Med.Chem., 48:7714-, 2005

PubMed Abstract: CB1954 is an attractive prodrug for directed-enzyme prodrug therapy (DEPT) and a conventional prodrug against tumors in which the enzyme NQO2 is highly expressed. We have determined the crystal structure of the NQO2-CB1954 complex to 2.0 A resolution. The binding of the prodrug is governed by hydrophobic forces, while two key electrostatic contacts determine the specific orientation of the ligand. The structure also reveals an unfavorable interaction, therefore suggesting possible avenues for DEPT-tailored engineering studies.

PubMed: 16302811
DOI: 10.1021/JM050730N

実験手法

X-RAY DIFFRACTION (2 Å)